[(1R,2R,3S,4R,5S,6R,7S,9S,10R,12R,13R,16S)-9-acetyloxy-18-hydroxy-7,16-dimethoxy-13-(methoxymethyl)-17-oxahexacyclo[11.3.2.13,6.01,12.02,10.04,9]nonadecan-5-yl] acetate

C26H38O9 — CID 25233364

IUPAC[(1R,2R,3S,4R,5S,6R,7S,9S,10R,12R,13R,16S)-9-acetyloxy-18-hydroxy-7,16-dimethoxy-13-(methoxymethyl)-17-oxahexacyclo[11.3.2.13,6.01,12.02,10.04,9]nonadecan-5-yl] acetate
SMILESCOC[C@]12CC[C@H](OC)[C@@]3(OC1O)[C@@H]1[C@@H]4C[C@H]5[C@H](OC(C)=O)[C@@H]4[C@](OC(C)=O)(C[C@@H]5OC)[C@@H]1C[C@H]23
InChIInChI=1S/C26H38O9/c1-12(27)33-22-14-8-15-20-16(25(21(15)22,34-13(2)28)10-17(14)31-4)9-18-24(11-30-3)7-6-19(32-5)26(18,20)35-23(24)29/h14-23,29H,6-11H2,1-5H3/t14-,15+,16-,17+,18-,19+,20-,21-,22+,23?,24+,25+,26-/m1/s1
InChIKeyOHBWZBAZXSBADC-XKZDSWBXSA-N
MW494.58 g/mol
LogP1.69
Rot. Bonds6

About [(1R,2R,3S,4R,5S,6R,7S,9S,10R,12R,13R,16S)-9-acetyloxy-18-hydroxy-7,16-dimethoxy-13-(methoxymethyl)-17-oxahexacyclo[11.3.2.13,6.01,12.02,10.04,9]nonadecan-5-yl] acetate

[(1R,2R,3S,4R,5S,6R,7S,9S,10R,12R,13R,16S)-9-acetyloxy-18-hydroxy-7,16-dimethoxy-13-(methoxymethyl)-17-oxahexacyclo[11.3.2.13,6.01,12.02,10.04,9]nonadecan-5-yl] acetate (PubChem CID 25233364) has the molecular formula C26H38O9 and a molecular weight of 494.58 g/mol. Its IUPAC name is [(1R,2R,3S,4R,5S,6R,7S,9S,10R,12R,13R,16S)-9-acetyloxy-18-hydroxy-7,16-dimethoxy-13-(methoxymethyl)-17-oxahexacyclo[11.3.2.13,6.01,12.02,10.04,9]nonadecan-5-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,4R,5S,6R,7S,9S,10R,12R,13R,16S)-9-acetyloxy-18-hydroxy-7,16-dimethoxy-13-(methoxymethyl)-17-oxahexacyclo[11.3.2.13,6.01,12.02,10.04,9]nonadecan-5-yl] acetate
PubChem CID25233364
Molecular FormulaC26H38O9
Molecular Weight494.58 g/mol
Exact Mass494.25
IUPAC Name[(1R,2R,3S,4R,5S,6R,7S,9S,10R,12R,13R,16S)-9-acetyloxy-18-hydroxy-7,16-dimethoxy-13-(methoxymethyl)-17-oxahexacyclo[11.3.2.13,6.01,12.02,10.04,9]nonadecan-5-yl] acetate
SMILESCOC[C@]12CC[C@H](OC)[C@@]3(OC1O)[C@@H]1[C@@H]4C[C@H]5[C@H](OC(C)=O)[C@@H]4[C@](OC(C)=O)(C[C@@H]5OC)[C@@H]1C[C@H]23
InChIInChI=1S/C26H38O9/c1-12(27)33-22-14-8-15-20-16(25(21(15)22,34-13(2)28)10-17(14)31-4)9-18-24(11-30-3)7-6-19(32-5)26(18,20)35-23(24)29/h14-23,29H,6-11H2,1-5H3/t14-,15+,16-,17+,18-,19+,20-,21-,22+,23?,24+,25+,26-/m1/s1
InChIKeyOHBWZBAZXSBADC-XKZDSWBXSA-N
XLogP1.69
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(1R,2R,3S,4R,5S,6R,7S,9S,10R,12R,13R,16S)-9-acetyloxy-18-hydroxy-7,16-dimethoxy-13-(methoxymethyl)-17-oxahexacyclo[11.3.2.13,6.01,12.02,10.04,9]nonadecan-5-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[14-acetyloxy-4-ethyl-12,16-dimethoxy-10-(methoxymethyl)-6-oxa-4-azaheptacyclo[15.2.1.02,7.02,11.03,13.05,10.014,19]icosan-18-yl] acetate
CID 14060205
[(1S,2S,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] acetate
CID 124872965
[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] acetate
CID 98105587
[(1R,2R,3R,4R,5R,6S,8S,9R,10S,13R,16S,17S)-8-ethoxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 162937318
[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-acetyloxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (E)-3-phenylprop-2-enoate
CID 101428706
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-9-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] acetate
CID 163020871
[8-acetyloxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] 4-methoxybenzoate
CID 163085076
[11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azoniahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 4293811
[(1S,2R,3R,4S,5R,6S,8S,13S,16S,17R)-11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 118701197
[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
CID 98229779
[(1S,2R,3R,4S,5R,6R,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
CID 162963048
[(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-4-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (Z)-3-phenylprop-2-enoate
CID 162872159

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R,5S,6R,7S,9S,10R,12R,13R,16S)-9-acetyloxy-18-hydroxy-7,16-dimethoxy-13-(methoxymethyl)-17-oxahexacyclo[11.3.2.13,6.01,12.02,10.04,9]nonadecan-5-yl] acetate?
The IUPAC name of [(1R,2R,3S,4R,5S,6R,7S,9S,10R,12R,13R,16S)-9-acetyloxy-18-hydroxy-7,16-dimethoxy-13-(methoxymethyl)-17-oxahexacyclo[11.3.2.13,6.01,12.02,10.04,9]nonadecan-5-yl] acetate (CID 25233364) is [(1R,2R,3S,4R,5S,6R,7S,9S,10R,12R,13R,16S)-9-acetyloxy-18-hydroxy-7,16-dimethoxy-13-(methoxymethyl)-17-oxahexacyclo[11.3.2.13,6.01,12.02,10.04,9]nonadecan-5-yl] acetate.
What is the SMILES notation for [(1R,2R,3S,4R,5S,6R,7S,9S,10R,12R,13R,16S)-9-acetyloxy-18-hydroxy-7,16-dimethoxy-13-(methoxymethyl)-17-oxahexacyclo[11.3.2.13,6.01,12.02,10.04,9]nonadecan-5-yl] acetate?
The canonical SMILES for [(1R,2R,3S,4R,5S,6R,7S,9S,10R,12R,13R,16S)-9-acetyloxy-18-hydroxy-7,16-dimethoxy-13-(methoxymethyl)-17-oxahexacyclo[11.3.2.13,6.01,12.02,10.04,9]nonadecan-5-yl] acetate is COC[C@]12CC[C@H](OC)[C@@]3(OC1O)[C@@H]1[C@@H]4C[C@H]5[C@H](OC(C)=O)[C@@H]4[C@](OC(C)=O)(C[C@@H]5OC)[C@@H]1C[C@H]23.
What is the InChIKey of [(1R,2R,3S,4R,5S,6R,7S,9S,10R,12R,13R,16S)-9-acetyloxy-18-hydroxy-7,16-dimethoxy-13-(methoxymethyl)-17-oxahexacyclo[11.3.2.13,6.01,12.02,10.04,9]nonadecan-5-yl] acetate?
The InChIKey is OHBWZBAZXSBADC-XKZDSWBXSA-N. The full InChI is InChI=1S/C26H38O9/c1-12(27)33-22-14-8-15-20-16(25(21(15)22,34-13(2)28)10-17(14)31-4)9-18-24(11-30-3)7-6-19(32-5)26(18,20)35-23(24)29/h14-23,29H,6-11H2,1-5H3/t14-,15+,16-,17+,18-,19+,20-,21-,22+,23?,24+,25+,26-/m1/s1.
What are the key properties of [(1R,2R,3S,4R,5S,6R,7S,9S,10R,12R,13R,16S)-9-acetyloxy-18-hydroxy-7,16-dimethoxy-13-(methoxymethyl)-17-oxahexacyclo[11.3.2.13,6.01,12.02,10.04,9]nonadecan-5-yl] acetate?
[(1R,2R,3S,4R,5S,6R,7S,9S,10R,12R,13R,16S)-9-acetyloxy-18-hydroxy-7,16-dimethoxy-13-(methoxymethyl)-17-oxahexacyclo[11.3.2.13,6.01,12.02,10.04,9]nonadecan-5-yl] acetate has a molecular weight of 494.58 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R,5S,6R,7S,9S,10R,12R,13R,16S)-9-acetyloxy-18-hydroxy-7,16-dimethoxy-13-(methoxymethyl)-17-oxahexacyclo[11.3.2.13,6.01,12.02,10.04,9]nonadecan-5-yl] acetate is sourced from PubChem (CID 25233364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).